Multiscale Modeling Techniques Based on Molecular Structure and Elastic Properties

Abstract:

Based on the principle of using atomistic force field, and the use of ultra-flexible multi-scale modeling techniques to predict the polycarbonate and polyimide polymer molecular structure and the elastic properties of the system. The model combines molecular modeling and nonlinear continuum mechanics basic principles, to simulate and predict the behavior of the material properties of the polymer molecular structure. For the polymer structure and properties, using a plurality of force field simulation to predict the contrast, and binding experiments measured polymer performance value, using static and dynamic molecular simulation technology for molecular mechanics energy minimization to solve.

• Periodical: Applied Mechanics and Materials (Volume 312)
• Pages: 438-441
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.312.438
• Online since: February 2013
• Authors: Jiu Li
• Keywords: Computational Chemistry, Molecular Dynamic (MD), Multi-Scale Simulation, Polymer Materials

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